MMsINC Database Search


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MMsINC code: MMs01742321

Type: Neutral
Formula: C₂₂H₂₈N₂O

SMILES:

O=C(N1c2c(cccc2)C(Nc2ccccc2)CC1C)C(CC)CC

InChI:

InChI=1/C22H28N2O/c1-4-17(5-2)22(25)24-16(3)15-20(19-13-9-10-14-21(19)24)23-18-11-7-6-8-12-18/h6-14,16-17,20,23H,4-5,15H2,1-3H3/t16-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.839 kcal/mol

Physical Properties
Molecular Weight: 336.479 g/mol	logS: -5.1645	SlogP: 5.4967	Reactive groups: 0

Topological Properties
Globularity: 0.110051	Sterimol/B1: 2.24634	Sterimol/B2: 3.41765	Sterimol/B3: 6.45516
Sterimol/B4: 6.65399	Sterimol/L: 17.5699

Surface and Volume Properties
Accessible surface: 595.171	Positive charged surface: 369.885	Negative charged surface: 225.286	Volume: 355.125
Hydrophobic surface: 506.988	Hydrophilic surface: 88.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.